Bioallethrin_CONF162_octanol

Title:	Bioallethrin_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453945
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF162_octanol
O	-0.290860	-0.015549	0.891933
O	0.574406	-1.928351	0.107277
O	-4.771135	1.147746	1.214465
C	3.021759	-0.996192	1.884750
C	3.298236	-0.780732	0.438238
C	2.005212	-0.248208	1.030314
C	3.738491	-0.149177	2.908348
C	2.730889	-2.393806	2.373073
C	4.334421	0.161275	-0.057682
C	0.722214	-0.845179	0.622765
C	4.301733	0.758460	-1.251913
C	-1.627223	-0.401232	0.562336
C	3.182787	0.573256	-2.229677
C	5.396114	1.677284	-1.700874
C	-2.603090	0.125765	1.604253
C	-2.068849	0.229119	-0.735715
C	-3.246467	0.859996	-0.603222
C	-3.700843	0.768194	0.788932
C	-1.276922	0.053623	-1.976183
C	-4.065203	1.510425	-1.664499
C	-4.944758	0.568719	-2.435610
C	-4.995758	-0.751365	-2.308112
H	3.151187	-1.665047	-0.177162
H	1.964041	0.819961	1.211316
H	4.716953	-0.573599	3.143325
H	3.892426	0.876996	2.574027
H	3.166943	-0.108013	3.837572
H	2.056249	-2.378933	3.231608
H	2.290462	-3.032270	1.610296
H	3.659944	-2.868301	2.695740
H	5.183684	0.350359	0.592854
H	-1.690196	-1.488885	0.479422
H	2.426320	-0.133168	-1.891295
H	3.563821	0.218508	-3.190960
H	2.684308	1.525774	-2.430704
H	5.859862	1.315541	-2.622441
H	6.179666	1.784606	-0.950655
H	5.004496	2.673375	-1.924312
H	-2.136548	0.891198	2.229820
H	-2.993650	-0.647156	2.266140
H	-1.733080	0.552557	-2.829122
H	-0.264175	0.447418	-1.859847
H	-1.176552	-1.006992	-2.217193
H	-3.418554	2.036867	-2.373123
H	-4.693468	2.288096	-1.220236
H	-5.586595	1.049185	-3.168092
H	-5.662588	-1.341098	-2.924339
H	-4.385996	-1.297059	-1.597694

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.429424
O1	C10	1.336808
O2	C10	1.208651
O3	C18	1.212709
C4	C8	1.508771
C4	C7	1.509600
C4	C5	1.488375
C4	C6	1.524109
C5	H23	1.087361
C5	C6	1.518567
C5	C9	1.485595
C6	H24	1.084178
C6	C10	1.472601
C7	H27	1.091705
C7	H25	1.092125
C7	H26	1.090182
C8	H30	1.091972
C8	H28	1.091990
C8	H29	1.087861
C9	H31	1.086369
C9	C11	1.335622
C11	C14	1.497823
C11	C13	1.497452
C12	C16	1.509077
C12	H32	1.092625
C12	C15	1.521720
C13	H34	1.093205
C13	H35	1.093702
C13	H33	1.088935
C14	H37	1.090092
C14	H38	1.093383
C14	H36	1.093255
C15	H40	1.089972
C15	C18	1.510803
C15	H39	1.093107
C16	C17	1.342514
C16	C19	1.482130
C17	C20	1.489864
C17	C18	1.467303
C19	H43	1.092275
C19	H41	1.088357
C19	H42	1.092824
C20	H45	1.094010
C20	H44	1.094278
C20	C21	1.501679
C21	H46	1.085971
C21	C22	1.327207
C22	H48	1.083644
C22	H47	1.082674

Solvation input


CPCM Dielectric	-0.02884117Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42828434	Eh
Nuclear Repulsion	1807.67443861	Eh
Electronic Energy	-2773.10272295	Eh
One Electron Energy	-4901.38914065	Eh
Two Electron Energy	2128.28641770	Eh
Potential Energy	-1926.41534890	Eh
Kinetic Energy	960.98706456	Eh
Virial Ratio	2.00462152
Dispersion correction	-0.023595870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.55468	-18.55563	1.99904
y	0.56686	-0.12836	0.43850
z	-6.58939	5.87600	-0.71339
μ [Debye]			5.50895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42828434	Eh
Final Single Point Energy	-965.45188021
CPCM Dielectric	-0.02884117	Eh
Nuclear Repulsion	1807.67443861	Eh
Dispersion correction	-0.023595870	Eh

Report data

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